N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(4H-1,2,4-triazol-4-yl)propanamide

• ChemBase编号: 357234
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c12n(nc(c1)CNC(=O)CCn1cnnc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCn1cnnc1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H27N7O/c26-18(6-7-23-13-20-21-14-23)19-11-15-10-17-12-24(8-9-25(17)22-15)16-4-2-1-3-5-16/h10,13-14,16H,1-9,11-12H2,(H,19,26)
• InChIKey: UPMIPUQPWUPYAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(4H-1,2,4-triazol-4-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(1,2,4-triazol-4-yl)propanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.022588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2213333
• LogD (pH = 7.4): -0.51208884
• Log P: -0.027321761
• 摩尔折射率: 112.0878 cm^3
• 极化性: 37.817913 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.73
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6